8-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile

C16H11FN2O3S — CID 53125542

IUPAC8-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile
SMILESCOc1ccc(N2C=C(C#N)S(=O)(=O)c3c(F)cccc32)cc1
InChIInChI=1S/C16H11FN2O3S/c1-22-12-7-5-11(6-8-12)19-10-13(9-18)23(20,21)16-14(17)3-2-4-15(16)19/h2-8,10H,1H3
InChIKeyPFCWFZNVCLYXBV-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.12
Rot. Bonds2

About 8-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile

8-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile (PubChem CID 53125542) has the molecular formula C16H11FN2O3S and a molecular weight of 330.34 g/mol. Its IUPAC name is 8-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile.

Molecular Properties

Compound Name8-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile
PubChem CID53125542
Molecular FormulaC16H11FN2O3S
Molecular Weight330.34 g/mol
Exact Mass330.05
IUPAC Name8-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile
SMILESCOc1ccc(N2C=C(C#N)S(=O)(=O)c3c(F)cccc32)cc1
InChIInChI=1S/C16H11FN2O3S/c1-22-12-7-5-11(6-8-12)19-10-13(9-18)23(20,21)16-14(17)3-2-4-15(16)19/h2-8,10H,1H3
InChIKeyPFCWFZNVCLYXBV-UHFFFAOYSA-N
XLogP3.12
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-4-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile
CID 53125423
4-[6-fluoro-2-(4-methoxybenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
CID 46297203
6-chloro-4-(3,5-difluorophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile
CID 53125442
2-(3-cyano-5-methoxyphenoxy)-3-fluorobenzoic acid
CID 103566607
(2,6-difluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 896999
2-fluoro-6-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]benzonitrile
CID 9025171
5-amino-3-(2-fluorophenyl)-1-(4-methoxyphenyl)pyrazole-4-carbonitrile
CID 22309790
4-[2-(4-ethoxybenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
CID 46297133
[6-chloro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone
CID 53125669
2-(2,6-difluorophenoxy)-1-(4-methoxyphenyl)ethanone
CID 78908099
3-(2-acetyl-3-fluorophenoxy)-5-methoxybenzonitrile
CID 103567815
[4-(3-bromophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone
CID 46297207

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile?
The IUPAC name of 8-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile (CID 53125542) is 8-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile.
What is the SMILES notation for 8-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile?
The canonical SMILES for 8-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile is COc1ccc(N2C=C(C#N)S(=O)(=O)c3c(F)cccc32)cc1.
What is the InChIKey of 8-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile?
The InChIKey is PFCWFZNVCLYXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O3S/c1-22-12-7-5-11(6-8-12)19-10-13(9-18)23(20,21)16-14(17)3-2-4-15(16)19/h2-8,10H,1H3.
What are the key properties of 8-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile?
8-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile has a molecular weight of 330.34 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile is sourced from PubChem (CID 53125542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).